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	hartrees
Energy at 0K	-285.027032
Energy at 298.15K	-285.034730
HF Energy	-285.027032
Nuclear repulsion energy	217.067526

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3093	3059	5.91
2	A'	2991	2958	7.63
3	A'	2870	2838	58.57
4	A'	2861	2830	20.03
5	A'	2333	2307	1.13
6	A'	1436	1420	8.11
7	A'	1405	1389	1.90
8	A'	1393	1378	7.57
9	A'	1369	1354	11.66
10	A'	1317	1302	34.33
11	A'	1293	1279	38.33
12	A'	1202	1189	199.22
13	A'	1125	1112	23.06
14	A'	1070	1058	24.15
15	A'	960	950	0.57
16	A'	891	881	3.36
17	A'	551	545	0.74
18	A'	419	414	0.93
19	A'	294	291	1.56
20	A'	128	126	2.96
21	A"	3086	3052	7.35
22	A"	2902	2870	24.33
23	A"	2880	2848	56.36
24	A"	1378	1363	9.94
25	A"	1226	1213	2.35
26	A"	1179	1166	6.81
27	A"	1127	1114	7.57
28	A"	966	956	0.14
29	A"	788	779	2.28
30	A"	374	370	0.48
31	A"	245	242	0.24
32	A"	119	118	4.89
33	A"	79	78	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	-1.083	2.464	0.000
C2	-1.268	0.978	0.000
O3	0.000	0.375	0.000
C4	-0.114	-1.009	0.000
C5	1.201	-1.619	0.000
N6	2.247	-2.136	0.000
H7	-2.062	2.981	0.000
H8	-0.516	2.783	0.897
H9	-0.516	2.783	-0.897
H10	-1.850	0.641	-0.898
H11	-1.850	0.641	0.898
H12	-0.678	-1.382	-0.897
H13	-0.678	-1.382	0.897

	C1	C2	O3	C4	C5	N6	H7	H8	H9	H10	H11	H12	H13
C1		1.4972	2.3527	3.6049	4.6785	5.6785	1.1078	1.1086	1.1086	2.1718	2.1718	3.9700	3.9700
C2	1.4972		1.4040	2.2972	3.5836	4.6960	2.1550	2.1517	2.1517	1.1220	1.1220	2.5930	2.5930
O3	2.3527	1.4040		1.3884	2.3281	3.3697	3.3235	2.6211	2.6211	2.0734	2.0734	2.0863	2.0863
C4	3.6049	2.2972	1.3884		1.4504	2.6168	4.4400	3.9171	3.9171	2.5573	2.5573	1.1233	1.1233
C5	4.6785	3.5836	2.3281	1.4504		1.1666	5.6405	4.8098	4.8098	3.9018	3.9018	2.0957	2.0957
N6	5.6785	4.6960	3.3697	2.6168	1.1666		6.6901	5.7127	5.7127	5.0302	5.0302	3.1510	3.1510
H7	1.1078	2.1550	3.3235	4.4400	5.6405	6.6901		1.7991	1.7991	2.5156	2.5156	4.6650	4.6650
H8	1.1086	2.1517	2.6211	3.9171	4.8098	5.7127	1.7991		1.7946	3.0971	2.5235	4.5384	4.1688
H9	1.1086	2.1517	2.6211	3.9171	4.8098	5.7127	1.7991	1.7946		2.5235	3.0971	4.1688	4.5384
H10	2.1718	1.1220	2.0734	2.5573	3.9018	5.0302	2.5156	3.0971	2.5235		1.7966	2.3383	2.9479
H11	2.1718	1.1220	2.0734	2.5573	3.9018	5.0302	2.5156	2.5235	3.0971	1.7966		2.9479	2.3383
H12	3.9700	2.5930	2.0863	1.1233	2.0957	3.1510	4.6650	4.5384	4.1688	2.3383	2.9479		1.7937
H13	3.9700	2.5930	2.0863	1.1233	2.0957	3.1510	4.6650	4.1688	4.5384	2.9479	2.3383	1.7937

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	108.334	C1	C2	H10	111.225
C1	C2	H11	111.225	C2	C1	H7	110.748
C2	C1	H8	110.437	C2	C1	H9	110.437
C2	O3	C4	110.710	O3	C2	H10	109.834
O3	C2	H11	109.834	O3	C4	C5	110.175
O3	C4	H12	111.899	O3	C4	H13	111.899
C4	C5	N6	178.616	C5	C4	H12	108.362
C5	C4	H13	108.362	H7	C1	H8	108.534
H7	C1	H9	108.534	H8	C1	H9	108.073
H10	C2	H11	106.381	H12	C4	H13	105.962

All results from a given calculation for C₄H₇NO (Ethoxyacetonitrile)

using model chemistry: LSDA/cc-pVDZ

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for C4H7NO (Ethoxyacetonitrile)

using model chemistry: LSDA/cc-pVDZ

States and conformations

All results from a given calculation for C₄H₇NO (Ethoxyacetonitrile)